[2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C25H24F3N3O4 — CID 3070491

IUPAC[2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESCN1CCC(OC(=O)COC(=O)c2ccccc2Nc2ccnc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C25H24F3N3O4/c1-31-12-9-17(10-13-31)35-23(32)15-34-24(33)19-4-2-3-5-20(19)30-21-8-11-29-22-14-16(25(26,27)28)6-7-18(21)22/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H,29,30)
InChIKeyLNRHOEPINOFRPT-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.79
Rot. Bonds6

About [2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

[2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 3070491) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is [2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name[2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID3070491
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name[2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESCN1CCC(OC(=O)COC(=O)c2ccccc2Nc2ccnc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C25H24F3N3O4/c1-31-12-9-17(10-13-31)35-23(32)15-34-24(33)19-4-2-3-5-20(19)30-21-8-11-29-22-14-16(25(26,27)28)6-7-18(21)22/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H,29,30)
InChIKeyLNRHOEPINOFRPT-UHFFFAOYSA-N
XLogP4.79
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of [2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 3070491) is [2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for [2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for [2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate is CN1CCC(OC(=O)COC(=O)c2ccccc2Nc2ccnc3cc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of [2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is LNRHOEPINOFRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-31-12-9-17(10-13-31)35-23(32)15-34-24(33)19-4-2-3-5-20(19)30-21-8-11-29-22-14-16(25(26,27)28)6-7-18(21)22/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H,29,30).
What are the key properties of [2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
[2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 487.48 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 3070491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).